Host properties
Host chemical formula MoS2
Calculation supercell 441
Host spacegroup symbol 187
Host energy [eV] -350.565
Structural properties
Impurity species Y
Impurity type interstitial
Depth parameter 0.018
Extension factor 2.252
Defect setup position int2
Electronic properties
Magnetic moment 6
Total energy [eV] -339.029
Formation energy [eV] 17.965
Dopant chemical potential [eV] -6.429
Total energy convergence [eV] -0.044
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 12.736 0.000 0.000 Yes
2 -6.368 11.030 0.000 Yes
3 0.000 0.000 18.127 No
Lengths [Å] 12.736 12.736 18.127
Angles [°] 90.000 90.000 120.000
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